The objective of this thesis is to design and implement a proof-of-concept web interface that provides advanced visualization and analytics for individual molecular dynamics (MD) datasets within a data repository. The aim is to provide a data repository system as an active and supportive environment, enabling researchers to interact with, analyze, and better understand data shared within the platform.

The primary focus of the development will be:

• getting familiar with React+TypeScript libraries for efficient big data visualizations,
• investigation of visualizations used in MD,
• implementing visualizations components tailored to MD datasets (e.g., simulation parameters, timelines, RMSD graphs, structural previews, ...),
• integrating created components into the working prototype of MD Data Repository - creating interactive analytics views for data records - experiments consisting the molecular topologies and trajectories of a simulation dynamics

The solution will be based on the open-source architecture of InvenioRDM, used for example by CERN’s Zenodo repository, and will adapt its general framework to the specific analytical needs of the molecular dynamics domain. The thesis will emphasize the creation of modern, intuitive, and visually engaging analytics pages that enhance the usability of MD repositories and reflect their life-science orientation.